MMsINC Database Search


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MMsINC code: MMs01021599

Type: Neutral
Formula: C₂₂H₁₆N₄O₂

SMILES:

Oc1ccc(cc1)-c1n2-c3c(cccc3)C(=O)N(c2nn1)Cc1ccccc1

InChI:

InChI=1/C22H16N4O2/c27-17-12-10-16(11-13-17)20-23-24-22-25(14-15-6-2-1-3-7-15)21(28)18-8-4-5-9-19(18)26(20)22/h1-13,27H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.323 kcal/mol

Physical Properties
Molecular Weight: 368.396 g/mol	logS: -6.6131	SlogP: 4.0667	Reactive groups: 0

Topological Properties
Globularity: 0.103197	Sterimol/B1: 2.33496	Sterimol/B2: 3.37744	Sterimol/B3: 5.50508
Sterimol/B4: 8.01058	Sterimol/L: 16.1781

Surface and Volume Properties
Accessible surface: 587.635	Positive charged surface: 316.652	Negative charged surface: 270.982	Volume: 341.25
Hydrophobic surface: 463.771	Hydrophilic surface: 123.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.